azane;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(3-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-phenyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate;6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;hydrate

C88H90ClF3N24O18S4 — CID 167698031

About azane;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(3-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-phenyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate;6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;hydrate

azane;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(3-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-phenyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate;6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;hydrate (PubChem CID 167698031) has the molecular formula C88H90ClF3N24O18S4 and a molecular weight of 1992.55 g/mol. Its IUPAC name is azane;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(3-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-phenyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate;6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;hydrate.

Molecular Properties

• Compound Name: azane;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(3-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-phenyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate;6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;hydrate
• PubChem CID: 167698031
• Molecular Formula: C88H90ClF3N24O18S4
• Molecular Weight: 1992.55 g/mol
• Exact Mass: 1990.54
• IUPAC Name: azane;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(3-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-phenyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate;6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;hydrate
• SMILES: CCOC(=O)c1cnc(SC)nc1Cl.CCOC(=O)c1cnc(SC)nc1N.CCOC(=O)c1cnc(SC)nc1NC(=O)Nc1cccc(F)c1.COc1ccc(CCNc2ncc3c(=O)n(-c4cccc(F)c4)c(=O)[nH]c3n2)cc1OC.COc1ccc(CCNc2ncc3c(=O)n(-c4ccccc4)c(=O)[nH]c3n2)cc1OC.CSc1ncc2c(=O)n(-c3cccc(F)c3)c(=O)[nH]c2n1.N.O
• InChI: InChI=1S/C22H20FN5O4.C22H21N5O4.C15H15FN4O3S.C13H9FN4O2S.C8H9ClN2O2S.C8H11N3O2S.H3N.H2O/c1-31-17-7-6-13(10-18(17)32-2)8-9-24-21-25-12-16-19(26-21)27-22(30)28(20(16)29)15-5-3-4-14(23)11-15;1-30-17-9-8-14(12-18(17)31-2)10-11-23-21-24-13-16-19(25-21)26-22(29)27(20(16)28)15-6-4-3-5-7-15;1-3-23-13(21)11-8-17-15(24-2)20-12(11)19-14(22)18-10-6-4-5-9(16)7-10;1-21-12-15-6-9-10(16-12)17-13(20)18(11(9)19)8-4-2-3-7(14)5-8;2*1-3-13-7(12)5-4-10-8(14-2)11-6(5)9;;/h3-7,10-12H,8-9H2,1-2H3,(H2,24,25,26,27,30);3-9,12-13H,10-11H2,1-2H3,(H2,23,24,25,26,29);4-8H,3H2,1-2H3,(H2,17,18,19,20,22);2-6H,1H3,(H,15,16,17,20);4H,3H2,1-2H3;4H,3H2,1-2H3,(H2,9,10,11);1H3;1H2
• InChIKey: PVLZPBUEJSEOLA-UHFFFAOYSA-N
• XLogP: 11.23
• TPSA: 592.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 40
• Rotatable Bonds: 27
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1992.55
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(3-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-phenyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate;6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;hydrate?

The IUPAC name of azane;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(3-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-phenyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate;6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;hydrate (CID 167698031) is azane;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(3-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-phenyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate;6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;hydrate.

What is the SMILES notation for azane;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(3-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-phenyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate;6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;hydrate?

The canonical SMILES for azane;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(3-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-phenyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate;6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;hydrate is CCOC(=O)c1cnc(SC)nc1Cl.CCOC(=O)c1cnc(SC)nc1N.CCOC(=O)c1cnc(SC)nc1NC(=O)Nc1cccc(F)c1.COc1ccc(CCNc2ncc3c(=O)n(-c4cccc(F)c4)c(=O)[nH]c3n2)cc1OC.COc1ccc(CCNc2ncc3c(=O)n(-c4ccccc4)c(=O)[nH]c3n2)cc1OC.CSc1ncc2c(=O)n(-c3cccc(F)c3)c(=O)[nH]c2n1.N.O.

What is the InChIKey of azane;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(3-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-phenyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate;6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;hydrate?

The InChIKey is PVLZPBUEJSEOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O4.C22H21N5O4.C15H15FN4O3S.C13H9FN4O2S.C8H9ClN2O2S.C8H11N3O2S.H3N.H2O/c1-31-17-7-6-13(10-18(17)32-2)8-9-24-21-25-12-16-19(26-21)27-22(30)28(20(16)29)15-5-3-4-14(23)11-15;1-30-17-9-8-14(12-18(17)31-2)10-11-23-21-24-13-16-19(25-21)26-22(29)27(20(16)28)15-6-4-3-5-7-15;1-3-23-13(21)11-8-17-15(24-2)20-12(11)19-14(22)18-10-6-4-5-9(16)7-10;1-21-12-15-6-9-10(16-12)17-13(20)18(11(9)19)8-4-2-3-7(14)5-8;2*1-3-13-7(12)5-4-10-8(14-2)11-6(5)9;;/h3-7,10-12H,8-9H2,1-2H3,(H2,24,25,26,27,30);3-9,12-13H,10-11H2,1-2H3,(H2,23,24,25,26,29);4-8H,3H2,1-2H3,(H2,17,18,19,20,22);2-6H,1H3,(H,15,16,17,20);4H,3H2,1-2H3;4H,3H2,1-2H3,(H2,9,10,11);1H3;1H2.

What are the key properties of azane;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(3-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-phenyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate;6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;hydrate?

azane;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(3-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-phenyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate;6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;hydrate has a molecular weight of 1992.55 g/mol, XLogP of 11.23, 27 rotatable bonds, 9 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for azane;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(3-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-phenyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate;6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;hydrate is sourced from PubChem (CID 167698031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).